logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04270800

 MMsINC code: MMs00035144
Type: Ionized
Formula: C16H29N4O4+
SMILES:   O(C(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C1CC[NH2+]CC1)C
InChI:   InChI=1/C16H28N4O4/c1-11(2)18-16(23)19-8-9-20(13(10-19)15(22)24-3)14(21)12-4-6-17-7-5-12/h11-13,17H,4-10H2,1-3H3,(H,18,23)/p+1/t13-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=21.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -0.82776  SlogP: -1.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823658  Sterimol/B1: 2.32136  Sterimol/B2: 2.82753  Sterimol/B3: 5.01028
  Sterimol/B4: 7.75943  Sterimol/L: 17.0986 
 
 Surface and Volume Properties
  Accessible surface: 618.794  Positive charged surface: 513.275  Negative charged surface: 105.519  Volume: 339.5
  Hydrophobic surface: 445.313  Hydrophilic surface: 173.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00035143
ANALYTICONDISCOVERY-ZINC04270800